12-(azanylidenemethylidene)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-2-carbonitrile

Systemtic Name: 12-(azanylidenemethylidene)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-2-carbonitrile Openeye Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-(iminomethylene)-21H-porphyrin-2-carbonitrile CAS Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-(iminomethylidene)-21H-porphyrin-2-carbonitrile IUPAC Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-(iminomethylidene)-21H-porphyrin-2-carbonitrile Traditional Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-(iminomethylene)-21H-porphine-2-carbonitrile Formula: C78H92N6 MolecularWeight: 1113.60528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C(=CC(=C(C5=NC(=C(C6=NC2=CC6=C=N)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)N4)C#N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C(=CC(=C(C5=NC(=C(C6=NC2=CC6=C=N)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)N4)C#N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C78H92N6/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24/h25-42,79,84H,1-24H3